CID 188927

Ezlopitant

Structural Information

Molecular Formula
C31H38N2O
SMILES
CC(C)C1=CC(=C(C=C1)OC)CN[C@@H]2[C@@H](N3CCC2CC3)C(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C31H38N2O/c1-22(2)26-14-15-28(34-3)27(20-26)21-32-30-25-16-18-33(19-17-25)31(30)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,22,25,29-32H,16-19,21H2,1-3H3/t30-,31-/m0/s1
InChIKey
XPNMCDYOYIKVGB-CONSDPRKSA-N
Compound name
(2S,3S)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

17
References

1669
Patents

454.2984 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.30568 209.9
[M+Na]+ 477.28762 208.2
[M-H]- 453.29112 212.1
[M+NH4]+ 472.33222 219.7
[M+K]+ 493.26156 202.1
[M+H-H2O]+ 437.29566 197.5
[M+HCOO]- 499.29660 215.8
[M+CH3COO]- 513.31225 213.6
[M+Na-2H]- 475.27307 212.9
[M]+ 454.29785 208.8
[M]- 454.29895 208.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.